Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC73637

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1970 Cell Line THP-1 Homo sapiens IC50 = 40.5 ug.mL-1 PMID[489135]
NPT466 Cell Line U-937 Homo sapiens IC50 = 187.74 ug.mL-1 PMID[489135]
NPT1083 Cell Line A-375 Homo sapiens IC50 = 164.25 ug.mL-1 PMID[489135]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC73637 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC121478
0.9737 High Similarity NPC164449
0.9737 High Similarity NPC184030
0.962 High Similarity NPC99482
0.9241 High Similarity NPC283012
0.9241 High Similarity NPC475199
0.8721 High Similarity NPC141607
0.8721 High Similarity NPC187725
0.8684 High Similarity NPC208302
0.8462 Intermediate Similarity NPC108218
0.8452 Intermediate Similarity NPC475710
0.8427 Intermediate Similarity NPC206764
0.8333 Intermediate Similarity NPC304538
0.8272 Intermediate Similarity NPC224544
0.8214 Intermediate Similarity NPC477770
0.8193 Intermediate Similarity NPC117180
0.8172 Intermediate Similarity NPC213730
0.8125 Intermediate Similarity NPC189371
0.8095 Intermediate Similarity NPC87299
0.8095 Intermediate Similarity NPC99394
0.8095 Intermediate Similarity NPC103326
0.8095 Intermediate Similarity NPC329319
0.8085 Intermediate Similarity NPC7686
0.8085 Intermediate Similarity NPC91461
0.8085 Intermediate Similarity NPC40258
0.8068 Intermediate Similarity NPC231591
0.8065 Intermediate Similarity NPC78119
0.8065 Intermediate Similarity NPC216468
0.8065 Intermediate Similarity NPC51333
0.8065 Intermediate Similarity NPC132078
0.8043 Intermediate Similarity NPC289201
0.7979 Intermediate Similarity NPC294741
0.7979 Intermediate Similarity NPC266343
0.7952 Intermediate Similarity NPC469894
0.7907 Intermediate Similarity NPC95429
0.7889 Intermediate Similarity NPC220596
0.7865 Intermediate Similarity NPC1793
0.7865 Intermediate Similarity NPC199567
0.7849 Intermediate Similarity NPC324602
0.7835 Intermediate Similarity NPC233396
0.7835 Intermediate Similarity NPC154899
0.7791 Intermediate Similarity NPC44830
0.7755 Intermediate Similarity NPC135464
0.7755 Intermediate Similarity NPC92623
0.7742 Intermediate Similarity NPC21959
0.7711 Intermediate Similarity NPC66655
0.7653 Intermediate Similarity NPC474307
0.7647 Intermediate Similarity NPC309279
0.7634 Intermediate Similarity NPC151715
0.7632 Intermediate Similarity NPC22786
0.7609 Intermediate Similarity NPC128645
0.7595 Intermediate Similarity NPC78954
0.7595 Intermediate Similarity NPC82770
0.7595 Intermediate Similarity NPC239931
0.7586 Intermediate Similarity NPC172984
0.7582 Intermediate Similarity NPC172128
0.7579 Intermediate Similarity NPC329387
0.7579 Intermediate Similarity NPC262826
0.7579 Intermediate Similarity NPC317280
0.7558 Intermediate Similarity NPC133050
0.7556 Intermediate Similarity NPC477693
0.7556 Intermediate Similarity NPC477704
0.7553 Intermediate Similarity NPC26244
0.7551 Intermediate Similarity NPC323810
0.7529 Intermediate Similarity NPC272260
0.7528 Intermediate Similarity NPC93843
0.7528 Intermediate Similarity NPC474211
0.7525 Intermediate Similarity NPC474272
0.75 Intermediate Similarity NPC246588
0.75 Intermediate Similarity NPC9796
0.75 Intermediate Similarity NPC317645
0.7474 Intermediate Similarity NPC473388
0.7473 Intermediate Similarity NPC9822
0.7451 Intermediate Similarity NPC475018
0.7451 Intermediate Similarity NPC63345
0.7449 Intermediate Similarity NPC19856
0.7447 Intermediate Similarity NPC58674
0.7447 Intermediate Similarity NPC76938
0.7444 Intermediate Similarity NPC211237
0.7442 Intermediate Similarity NPC127343
0.7442 Intermediate Similarity NPC328178
0.7426 Intermediate Similarity NPC262365
0.7423 Intermediate Similarity NPC158623
0.7423 Intermediate Similarity NPC469481
0.7419 Intermediate Similarity NPC45040
0.7416 Intermediate Similarity NPC474354
0.74 Intermediate Similarity NPC193640
0.74 Intermediate Similarity NPC475905
0.74 Intermediate Similarity NPC25385
0.7396 Intermediate Similarity NPC474073
0.7391 Intermediate Similarity NPC240108
0.7391 Intermediate Similarity NPC213156
0.7379 Intermediate Similarity NPC234376
0.7379 Intermediate Similarity NPC187583
0.7379 Intermediate Similarity NPC179002
0.7379 Intermediate Similarity NPC257430
0.7374 Intermediate Similarity NPC47286
0.7374 Intermediate Similarity NPC19136
0.7374 Intermediate Similarity NPC56168
0.7374 Intermediate Similarity NPC249067
0.7368 Intermediate Similarity NPC32714
0.7356 Intermediate Similarity NPC165212
0.7353 Intermediate Similarity NPC55617
0.7353 Intermediate Similarity NPC65855
0.7353 Intermediate Similarity NPC62258
0.7353 Intermediate Similarity NPC292758
0.734 Intermediate Similarity NPC23453
0.734 Intermediate Similarity NPC138117
0.734 Intermediate Similarity NPC325292
0.734 Intermediate Similarity NPC34243
0.7333 Intermediate Similarity NPC243166
0.7327 Intermediate Similarity NPC472979
0.7327 Intermediate Similarity NPC27252
0.7327 Intermediate Similarity NPC472980
0.7326 Intermediate Similarity NPC170484
0.7312 Intermediate Similarity NPC300017
0.7312 Intermediate Similarity NPC79917
0.7308 Intermediate Similarity NPC290353
0.7308 Intermediate Similarity NPC265002
0.7308 Intermediate Similarity NPC42911
0.7308 Intermediate Similarity NPC113670
0.7308 Intermediate Similarity NPC153795
0.7303 Intermediate Similarity NPC168855
0.73 Intermediate Similarity NPC243601
0.73 Intermediate Similarity NPC471133
0.73 Intermediate Similarity NPC471186
0.7294 Intermediate Similarity NPC179726
0.7292 Intermediate Similarity NPC292730
0.7292 Intermediate Similarity NPC477767
0.7292 Intermediate Similarity NPC82664
0.7292 Intermediate Similarity NPC132271
0.7292 Intermediate Similarity NPC216520
0.7282 Intermediate Similarity NPC174096
0.7282 Intermediate Similarity NPC120982
0.7282 Intermediate Similarity NPC79793
0.7282 Intermediate Similarity NPC226401
0.7282 Intermediate Similarity NPC252544
0.7282 Intermediate Similarity NPC147634
0.7282 Intermediate Similarity NPC321252
0.7282 Intermediate Similarity NPC44732
0.7273 Intermediate Similarity NPC323103
0.7273 Intermediate Similarity NPC103387
0.7273 Intermediate Similarity NPC210849
0.7263 Intermediate Similarity NPC128062
0.7255 Intermediate Similarity NPC472982
0.7255 Intermediate Similarity NPC64642
0.7255 Intermediate Similarity NPC149455
0.7241 Intermediate Similarity NPC192623
0.7241 Intermediate Similarity NPC121800
0.7237 Intermediate Similarity NPC36357
0.7237 Intermediate Similarity NPC114327
0.7234 Intermediate Similarity NPC314690
0.7228 Intermediate Similarity NPC475203
0.7228 Intermediate Similarity NPC472315
0.7228 Intermediate Similarity NPC136962
0.7228 Intermediate Similarity NPC477251
0.7228 Intermediate Similarity NPC472316
0.7228 Intermediate Similarity NPC474376
0.7222 Intermediate Similarity NPC95965
0.7222 Intermediate Similarity NPC123476
0.7216 Intermediate Similarity NPC271475
0.7212 Intermediate Similarity NPC308689
0.7212 Intermediate Similarity NPC177576
0.72 Intermediate Similarity NPC241891
0.72 Intermediate Similarity NPC242913
0.72 Intermediate Similarity NPC171831
0.72 Intermediate Similarity NPC280616
0.7191 Intermediate Similarity NPC270507
0.7191 Intermediate Similarity NPC285773
0.7188 Intermediate Similarity NPC274678
0.7188 Intermediate Similarity NPC313650
0.7184 Intermediate Similarity NPC265211
0.7184 Intermediate Similarity NPC306045
0.717 Intermediate Similarity NPC473137
0.7159 Intermediate Similarity NPC242628
0.7158 Intermediate Similarity NPC271440
0.7157 Intermediate Similarity NPC305603
0.7157 Intermediate Similarity NPC61033
0.7143 Intermediate Similarity NPC92730
0.7143 Intermediate Similarity NPC128723
0.7129 Intermediate Similarity NPC474839
0.7129 Intermediate Similarity NPC134829
0.7129 Intermediate Similarity NPC211551
0.7128 Intermediate Similarity NPC47950
0.7128 Intermediate Similarity NPC192
0.7126 Intermediate Similarity NPC139901
0.7126 Intermediate Similarity NPC151405
0.7113 Intermediate Similarity NPC311242
0.7108 Intermediate Similarity NPC155429
0.71 Intermediate Similarity NPC469527
0.71 Intermediate Similarity NPC168829
0.7097 Intermediate Similarity NPC104216
0.7087 Intermediate Similarity NPC475282
0.7083 Intermediate Similarity NPC20142
0.7083 Intermediate Similarity NPC172925
0.7083 Intermediate Similarity NPC215351
0.7075 Intermediate Similarity NPC261343
0.7071 Intermediate Similarity NPC225079
0.7071 Intermediate Similarity NPC316797
0.7065 Intermediate Similarity NPC322387

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC73637 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7717 Intermediate Similarity NPD3719 Approved
0.7717 Intermediate Similarity NPD3718 Approved
0.7711 Intermediate Similarity NPD9294 Approved
0.7708 Intermediate Similarity NPD4719 Phase 2
0.7653 Intermediate Similarity NPD5048 Discontinued
0.7629 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7553 Intermediate Similarity NPD2860 Approved
0.7553 Intermediate Similarity NPD2859 Approved
0.7449 Intermediate Similarity NPD5765 Approved
0.7447 Intermediate Similarity NPD2933 Approved
0.7447 Intermediate Similarity NPD2934 Approved
0.7447 Intermediate Similarity NPD4814 Discontinued
0.7444 Intermediate Similarity NPD4793 Discontinued
0.7374 Intermediate Similarity NPD1237 Approved
0.7363 Intermediate Similarity NPD531 Approved
0.7356 Intermediate Similarity NPD226 Approved
0.734 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7327 Intermediate Similarity NPD4095 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD7798 Approved
0.732 Intermediate Similarity NPD3020 Approved
0.7312 Intermediate Similarity NPD1239 Approved
0.7308 Intermediate Similarity NPD675 Discontinued
0.7292 Intermediate Similarity NPD1875 Phase 1
0.7283 Intermediate Similarity NPD5347 Phase 2
0.7283 Intermediate Similarity NPD5346 Phase 2
0.7273 Intermediate Similarity NPD5738 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD6685 Approved
0.7191 Intermediate Similarity NPD9491 Approved
0.7188 Intermediate Similarity NPD1989 Approved
0.7188 Intermediate Similarity NPD5206 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD1101 Approved
0.7143 Intermediate Similarity NPD2066 Phase 3
0.7115 Intermediate Similarity NPD4025 Clinical (unspecified phase)
0.71 Intermediate Similarity NPD6647 Phase 2
0.7097 Intermediate Similarity NPD800 Approved
0.7083 Intermediate Similarity NPD3772 Phase 3
0.7083 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD4869 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD2550 Approved
0.7071 Intermediate Similarity NPD2553 Approved
0.7071 Intermediate Similarity NPD2555 Approved
0.7071 Intermediate Similarity NPD2549 Approved
0.7071 Intermediate Similarity NPD2558 Approved
0.7071 Intermediate Similarity NPD2552 Approved
0.7053 Intermediate Similarity NPD752 Approved
0.7041 Intermediate Similarity NPD9495 Approved
0.7021 Intermediate Similarity NPD1089 Approved
0.7021 Intermediate Similarity NPD3672 Approved
0.7021 Intermediate Similarity NPD1086 Approved
0.7021 Intermediate Similarity NPD3673 Approved
0.7021 Intermediate Similarity NPD1090 Approved
0.7011 Intermediate Similarity NPD227 Approved
0.7011 Intermediate Similarity NPD225 Approved
0.7 Intermediate Similarity NPD4188 Approved
0.7 Intermediate Similarity NPD3971 Phase 1
0.7 Intermediate Similarity NPD4189 Approved
0.7 Intermediate Similarity NPD1932 Approved
0.699 Remote Similarity NPD6406 Approved
0.6979 Remote Similarity NPD720 Approved
0.6979 Remote Similarity NPD719 Approved
0.6979 Remote Similarity NPD1066 Discontinued
0.6952 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6939 Remote Similarity NPD1564 Approved
0.6939 Remote Similarity NPD1566 Phase 3
0.6939 Remote Similarity NPD1565 Approved
0.6931 Remote Similarity NPD4658 Approved
0.6931 Remote Similarity NPD1929 Approved
0.6931 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6931 Remote Similarity NPD4656 Approved
0.6931 Remote Similarity NPD1930 Approved
0.6907 Remote Similarity NPD1693 Approved
0.6893 Remote Similarity NPD5704 Approved
0.6893 Remote Similarity NPD5706 Approved
0.6893 Remote Similarity NPD5705 Approved
0.6887 Remote Similarity NPD6912 Phase 3
0.6882 Remote Similarity NPD9538 Approved
0.6875 Remote Similarity NPD1088 Approved
0.6869 Remote Similarity NPD9612 Approved
0.6869 Remote Similarity NPD5926 Approved
0.6869 Remote Similarity NPD9611 Approved
0.6869 Remote Similarity NPD9609 Approved
0.6863 Remote Similarity NPD3046 Approved
0.6863 Remote Similarity NPD3048 Approved
0.6863 Remote Similarity NPD3047 Approved
0.6863 Remote Similarity NPD5909 Discontinued
0.6854 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6852 Remote Similarity NPD2629 Approved
0.6832 Remote Similarity NPD854 Approved
0.6832 Remote Similarity NPD4818 Approved
0.6832 Remote Similarity NPD4817 Approved
0.6832 Remote Similarity NPD855 Approved
0.6832 Remote Similarity NPD4119 Approved
0.6818 Remote Similarity NPD7522 Discontinued
0.6804 Remote Similarity NPD1409 Phase 3
0.6804 Remote Similarity NPD845 Approved
0.6789 Remote Similarity NPD7508 Discontinued
0.6786 Remote Similarity NPD5126 Approved
0.6786 Remote Similarity NPD5125 Phase 3
0.6778 Remote Similarity NPD9250 Approved
0.6778 Remote Similarity NPD942 Approved
0.6771 Remote Similarity NPD530 Approved
0.6768 Remote Similarity NPD2487 Clinical (unspecified phase)
0.6765 Remote Similarity NPD4229 Approved
0.6765 Remote Similarity NPD3680 Approved
0.6765 Remote Similarity NPD3682 Approved
0.6765 Remote Similarity NPD4231 Approved
0.6759 Remote Similarity NPD6010 Discontinued
0.6757 Remote Similarity NPD7741 Discontinued
0.6742 Remote Similarity NPD9490 Approved
0.6735 Remote Similarity NPD7344 Phase 1
0.6735 Remote Similarity NPD7343 Discovery
0.6735 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6733 Remote Similarity NPD3028 Approved
0.6733 Remote Similarity NPD1616 Discontinued
0.6731 Remote Similarity NPD3526 Approved
0.6731 Remote Similarity NPD2551 Approved
0.6731 Remote Similarity NPD2559 Approved
0.6731 Remote Similarity NPD467 Phase 1
0.6731 Remote Similarity NPD3524 Approved
0.6727 Remote Similarity NPD6775 Clinical (unspecified phase)
0.6702 Remote Similarity NPD1087 Approved
0.6702 Remote Similarity NPD1282 Approved
0.6701 Remote Similarity NPD6690 Approved
0.6698 Remote Similarity NPD3022 Approved
0.6698 Remote Similarity NPD3021 Approved
0.6667 Remote Similarity NPD846 Approved
0.6667 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6667 Remote Similarity NPD844 Approved
0.6667 Remote Similarity NPD940 Approved
0.6667 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9716 Approved
0.6637 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6637 Remote Similarity NPD7725 Approved
0.6635 Remote Similarity NPD5717 Approved
0.6634 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6633 Remote Similarity NPD1563 Approved
0.6607 Remote Similarity NPD3091 Approved
0.6604 Remote Similarity NPD2684 Approved
0.6604 Remote Similarity NPD2329 Discontinued
0.6602 Remote Similarity NPD3683 Approved
0.6602 Remote Similarity NPD3681 Approved
0.6602 Remote Similarity NPD1542 Approved
0.6571 Remote Similarity NPD968 Approved
0.6569 Remote Similarity NPD1242 Phase 1
0.6569 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6569 Remote Similarity NPD4760 Clinical (unspecified phase)
0.6562 Remote Similarity NPD1628 Approved
0.6562 Remote Similarity NPD1629 Approved
0.6552 Remote Similarity NPD7876 Discontinued
0.6538 Remote Similarity NPD10 Approved
0.6538 Remote Similarity NPD314 Approved
0.6538 Remote Similarity NPD309 Approved
0.6538 Remote Similarity NPD310 Approved
0.6538 Remote Similarity NPD315 Approved
0.6538 Remote Similarity NPD311 Approved
0.6535 Remote Similarity NPD4117 Approved
0.6531 Remote Similarity NPD159 Clinical (unspecified phase)
0.6517 Remote Similarity NPD4144 Approved
0.6517 Remote Similarity NPD4147 Approved
0.6514 Remote Similarity NPD7635 Approved
0.6509 Remote Similarity NPD9532 Phase 3
0.6509 Remote Similarity NPD290 Approved
0.6509 Remote Similarity NPD6038 Clinical (unspecified phase)
0.6509 Remote Similarity NPD2342 Discontinued
0.6505 Remote Similarity NPD1540 Approved
0.65 Remote Similarity NPD1809 Phase 2
0.6491 Remote Similarity NPD3095 Discontinued
0.6491 Remote Similarity NPD5723 Approved
0.6489 Remote Similarity NPD111 Approved
0.6486 Remote Similarity NPD4198 Discontinued
0.6484 Remote Similarity NPD3904 Approved
0.6484 Remote Similarity NPD3979 Approved
0.6484 Remote Similarity NPD3903 Approved
0.6484 Remote Similarity NPD3981 Approved
0.6471 Remote Similarity NPD1067 Discontinued
0.646 Remote Similarity NPD2227 Clinical (unspecified phase)
0.6455 Remote Similarity NPD2652 Approved
0.6455 Remote Similarity NPD2650 Approved
0.6442 Remote Similarity NPD744 Clinical (unspecified phase)
0.6436 Remote Similarity NPD288 Approved
0.6422 Remote Similarity NPD4572 Approved
0.6422 Remote Similarity NPD4571 Approved
0.6422 Remote Similarity NPD2499 Approved
0.6422 Remote Similarity NPD2500 Approved
0.6422 Remote Similarity NPD4573 Approved
0.6415 Remote Similarity NPD7130 Phase 3
0.6413 Remote Similarity NPD4026 Approved
0.6413 Remote Similarity NPD3035 Approved
0.6413 Remote Similarity NPD4027 Approved
0.641 Remote Similarity NPD4659 Approved
0.641 Remote Similarity NPD5159 Phase 2
0.641 Remote Similarity NPD5157 Phase 1
0.641 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6408 Remote Similarity NPD289 Clinical (unspecified phase)
0.6404 Remote Similarity NPD1710 Approved
0.64 Remote Similarity NPD6048 Clinical (unspecified phase)
0.64 Remote Similarity NPD6049 Phase 2
0.6392 Remote Similarity NPD689 Discontinued
0.6389 Remote Similarity NPD4750 Phase 3
0.6389 Remote Similarity NPD9380 Clinical (unspecified phase)

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data